Structure of PDB 3b4p Chain B Binding Site BS01

Receptor Information
>3b4p Chain B (length=158) Species: 36773 (Burkholderia sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENTSENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTD
SGQPIAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGE
GAIVFPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPE
VRRDGLPS
Ligand information
Ligand ID3B4
InChIInChI=1S/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)
InChIKeyJSXMFCCPQQJLCR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)NC2CCCCC2
CACTVS 3.341OC(=O)c1ccccc1NC2CCCCC2
ACDLabs 10.04O=C(O)c2c(NC1CCCCC1)cccc2
FormulaC13 H17 N O2
Name2-(cyclohexylamino)benzoic acid
ChEMBL
DrugBankDB07038
ZINCZINC000021999434
PDB chain3b4p Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b4p PhzA/B catalyzes the formation of the tricycle in phenazine biosynthesis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L53 H73 F81 W84 E140 Q147
Binding residue
(residue number reindexed from 1)		L46 H66 F74 W77 E133 Q140
Annotation score1
Binding affinityMOAD: Kd=4uM
PDBbind-CN: -logKd/Ki=5.40,Kd=4.0uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Biological Process
External links
PDB RCSB:3b4p, PDBe:3b4p, PDBj:3b4p
PDBsum3b4p
PubMed19053436
UniProtQ396C9

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